4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide

• ChemBase ID: 113508
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: C12(C3(C(CN1N)(C(C2)CC3)C)C)C(=O)N
• Canonical SMILES: NN1CC2(C3(C1(CC2CC3)C(=O)N)C)C
• InChI: InChI=1S/C11H19N3O/c1-9-6-14(13)11(8(12)15)5-7(9)3-4-10(9,11)2/h7H,3-6,13H2,1-2H3,(H2,12,15)
• InChIKey: NVGRITGGWUFEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.0^3,^7]nonane-3-carboxamide
• IUPAC Traditional name: 4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.0^3,^7]nonane-3-carboxamide
• Synonyms: 2-amino-3a,6a-dimethylhexahydro-1,4-methanocyclopenta[c]pyrrole-1(2H)-carboxamide

Database IDs

• MDL Number: MFCD03731244
• PubChem SID: 162098421
• PubChem CID: 2770871

CALCULATED PROPERTIES

• Acid pKa: 16.212261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44593164
• LogD (pH = 7.4): -0.22664571
• Log P: -0.22299148
• Molar Refractivity: 57.6905 cm^3
• Polarizability: 22.869505 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.443

Product Information

• Purity: 95+%